Compound Detail

CHEMBL3218578

BGT-226 FREE BASE

🧪 Phase II

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🧪 Phase II

COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3218578
Name	BGT-226 FREE BASE
Phase	Phase II
Structure Type	MOL
InChI Key	BMMXYEBLEBULND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

534.5

MW (Da)

4.38

ALogP

HBA

HBD

77.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C28H25F3N6O2
MW	534.54
Aromatic Rings	5
Heavy Atoms	39
NP-Likeness	-1.31

Activity Summary

IC50 20 meas. best 8.7

Kd 10 meas. best 6.61

EC50 6 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.7	8.7	2.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	8.4	8.4	4.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.4	8.145	4.0	4
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	EC50	8.15	8.15	7.0	1
SCC-4 CHEMBL1075570	IC50	8.13	8.13	7.4	1
KB CHEMBL398	IC50	8.13	8.13	7.4	1
Unchecked CHEMBL612545	IC50	8.13	8.13	7.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.42	7.42	38.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	EC50	7.42	7.42	38.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.42	7.42	38.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	EC50	7.25	7.2167	55.8	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.2	7.2	63.0	3
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	6.61	6.61	246.0	1
SNU-449 CHEMBL1075585	IC50	6.29	6.29	510.0	1
Mahlavu CHEMBL4296473	IC50	6.26	6.26	550.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	6.04	6.04	922.0	1
Trypanosoma brucei CHEMBL612849	IC50	6.02	6.02	950.0	1
EKC/KEOPS complex subunit TP53RK CHEMBL1938223	Kd	6.0	6.0	1009.0	1
SNU-475 CHEMBL1075586	IC50	6.0	6.0	1010.0	1
Myosin light chain kinase CHEMBL4627	Kd	5.96	5.96	1105.0	1
Hep 3B2 CHEMBL4296437	IC50	5.91	5.91	1220.0	1
HepG2 CHEMBL395	IC50	5.87	5.87	1350.0	1
Ferrochelatase, mitochondrial CHEMBL3879831	Kd	5.51	5.51	3108.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	5.47	5.47	3403.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Kd	5.39	5.39	4081.0	1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034	Kd	5.32	5.32	4795.0	1
Unchecked CHEMBL612545	Kd	5.12	5.12	7667.0	1
Casein kinase II subunit alpha' CHEMBL4070	Kd	5.07	5.07	8487.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	6.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	1.99	nM	8.7	mTOR Activity Assay: 1. Preparation of test reagents {circle around (1)} 1x kina...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ...	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys...	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kalpha (unknown origin)	30077608
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	4.0	nM	8.4	Inhibition of PI3K alpha (unknown origin)	28719179
Phosphatidylinositol 3-kinase catalytic subunit type 3	EC50	=	7.03	nM	8.15	Inhibition of human VPS34 assessed as reduction in PIP3 product complex formatio...	28719179
SCC-4	IC50	=	7.4	nM	8.13	Anticancer activity against human SCC-4 cells assessed as growth inhibition	34894440
Unchecked	IC50	=	7.4	nM	8.13	Anticancer activity against human TU183 cells assessed as growth inhibition	34894440
KB	IC50	=	7.4	nM	8.13	Anticancer activity against human KB cells assessed as growth inhibition	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	EC50	=	38.0	nM	7.42	Inhibition of PI3K gamma (unknown origin)	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	38.0	nM	7.42	Inhibition of PI3Kgamma (unknown origin)	30077608
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	38.0	nM	7.42	Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression sys...	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	38.0	nM	7.42	Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo...	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	41.91	nM	7.38	PIK3alpha Activity Assay: 1. Preparation of test reagents{circle around (1)} 1x ...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	55.8	nM	7.25	Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex forma...	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	63.0	nM	7.2	Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for...	38183777
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	63.0	nM	7.2	Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression syst...	34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	63.0	nM	7.2	Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex forma...	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	EC50	=	63.0	nM	7.2	Inhibition of PI3K beta (unknown origin)	28719179
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	63.0	nM	7.2	Inhibition of PI3Kbeta (unknown origin)	30077608

Literature References

PubMed	DOI	Target Context	# Activities
26003166	10.18632/oncotarget.3940	Mahlavu	34
26003166	10.18632/oncotarget.3940	Molecular identity unknown	31
26003166	10.18632/oncotarget.3940	SNU-475	20
26003166	10.18632/oncotarget.3940	Hep 3B2	14
26003166	10.18632/oncotarget.3940	SNU-449	12
29191878	10.1126/science.aan4368	Unchecked	5
28719179	10.1021/acs.biochem.7b00413	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	3
26003166	10.18632/oncotarget.3940	HepG2	3
27519462	10.1016/j.bmc.2016.07.069	Trypanosoma brucei	3
26003166	10.18632/oncotarget.3940	Hypoxia-inducible factor 1-alpha	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
29191878	10.1126/science.aan4368	Actin-related protein 3	1
29191878	10.1126/science.aan4368	Activin receptor type-2B	1
29191878	10.1126/science.aan4368	Activin receptor type-1B	1
29191878	10.1126/science.aan4368	Activin receptor type-1	1
28719179	10.1021/acs.biochem.7b00413	Unchecked	1
29191878	10.1126/science.aan4368	Peroxisomal acyl-coenzyme A oxidase 1	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 11	1
29191878	10.1126/science.aan4368	Acyl-CoA dehydrogenase family member 10	1

Data from ChEMBL 36 via Core Engine